# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H37 N4 O15.50 Zn3'
_chemical_formula_weight         1101.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2644(6)
_cell_length_b                   19.1216(7)
_cell_length_c                   26.8248(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.184(3)
_cell_angle_gamma                90.00
_cell_volume                     10196.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4436
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18338
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8998
_reflns_number_gt                5360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1404P)²+31.6632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8998
_refine_ls_number_parameters     611
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2532
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51337(4) 0.51578(5) 0.05510(3) 0.0225(3) Uani 1 1 d . . .
Zn2 Zn 0.63651(5) 0.40722(6) 0.24283(4) 0.0382(3) Uani 1 1 d . . .
Zn3 Zn 0.78723(5) 0.34237(5) 0.26384(4) 0.0316(3) Uani 1 1 d . . .
C1 C 0.6572(5) 0.8042(5) -0.0430(3) 0.039(2) Uani 1 1 d . . .
C2 C 0.6214(5) 0.7660(5) -0.0841(3) 0.045(2) Uani 1 1 d . . .
H2 H 0.6201 0.7807 -0.1173 0.054 Uiso 1 1 calc R . .
C3 C 0.5883(5) 0.7067(5) -0.0743(3) 0.042(2) Uani 1 1 d . . .
H3 H 0.5642 0.6808 -0.1011 0.051 Uiso 1 1 calc R . .
C4 C 0.5905(4) 0.6843(4) -0.0236(3) 0.033(2) Uani 1 1 d . . .
C5 C 0.6252(4) 0.7213(4) 0.0158(3) 0.035(2) Uani 1 1 d . . .
H5 H 0.6256 0.7066 0.0489 0.042 Uiso 1 1 calc R . .
C6 C 0.6609(4) 0.7821(4) 0.0072(3) 0.033(2) Uani 1 1 d . . .
C7 C 0.7057(4) 0.8279(4) 0.0393(3) 0.032(2) Uani 1 1 d . . .
C8 C 0.7299(4) 0.8343(4) 0.0915(3) 0.032(2) Uani 1 1 d . . .
H8 H 0.7156 0.8032 0.1139 0.039 Uiso 1 1 calc R . .
C9 C 0.7750(4) 0.8865(4) 0.1099(3) 0.034(2) Uani 1 1 d . . .
C10 C 0.7958(5) 0.9346(5) 0.0770(3) 0.045(2) Uani 1 1 d . . .
H10 H 0.8262 0.9696 0.0900 0.053 Uiso 1 1 calc R . .
C11 C 0.7717(5) 0.9306(5) 0.0253(4) 0.047(3) Uani 1 1 d . . .
H11 H 0.7844 0.9635 0.0035 0.056 Uiso 1 1 calc R . .
C12 C 0.7282(5) 0.8767(5) 0.0065(3) 0.040(2) Uani 1 1 d . . .
C13 C 0.7050(5) 0.9022(4) -0.0866(3) 0.037(2) Uani 1 1 d . . .
C14 C 0.7670(5) 0.9070(6) -0.1004(4) 0.058(3) Uani 1 1 d . . .
H14 H 0.8036 0.8827 -0.0821 0.070 Uiso 1 1 calc R . .
C15 C 0.7745(5) 0.9473(6) -0.1406(4) 0.055(3) Uani 1 1 d . . .
H15 H 0.8164 0.9501 -0.1499 0.066 Uiso 1 1 calc R . .
C16 C 0.7207(5) 0.9843(5) -0.1680(3) 0.046(3) Uani 1 1 d . . .
C17 C 0.6593(5) 0.9780(5) -0.1540(4) 0.054(3) Uani 1 1 d . . .
H17 H 0.6224 1.0021 -0.1720 0.065 Uiso 1 1 calc R . .
C18 C 0.6518(5) 0.9369(5) -0.1141(4) 0.053(3) Uani 1 1 d . . .
H18 H 0.6096 0.9326 -0.1056 0.064 Uiso 1 1 calc R . .
C19 C 0.5567(4) 0.6163(4) -0.0150(4) 0.033(2) Uani 1 1 d . . .
C20 C 0.8024(4) 0.8922(5) 0.1655(3) 0.035(2) Uani 1 1 d . . .
C21 C 0.7335(7) 1.0324(6) -0.2095(4) 0.064(3) Uani 1 1 d . . .
C22 C 0.6376(4) 0.2204(5) 0.0275(3) 0.036(2) Uani 1 1 d . . .
C23 C 0.5902(4) 0.2581(6) 0.0474(4) 0.051(3) Uani 1 1 d . . .
H23 H 0.5475 0.2668 0.0284 0.061 Uiso 1 1 calc R . .
C24 C 0.6093(4) 0.2820(5) 0.0967(3) 0.046(3) Uani 1 1 d . . .
H24 H 0.5791 0.3083 0.1110 0.055 Uiso 1 1 calc R . .
C25 C 0.6739(4) 0.2672(5) 0.1260(3) 0.036(2) Uani 1 1 d . . .
C26 C 0.7194(4) 0.2287(5) 0.1058(3) 0.035(2) Uani 1 1 d . . .
H26 H 0.7617 0.2190 0.1250 0.042 Uiso 1 1 calc R . .
C27 C 0.7015(4) 0.2043(4) 0.0562(3) 0.032(2) Uani 1 1 d . . .
C28 C 0.7361(4) 0.1640(4) 0.0230(3) 0.035(2) Uani 1 1 d . . .
C29 C 0.6928(4) 0.1600(4) -0.0242(3) 0.037(2) Uani 1 1 d . . .
C30 C 0.7106(5) 0.1256(5) -0.0654(3) 0.045(2) Uani 1 1 d . . .
H30 H 0.6808 0.1220 -0.0963 0.054 Uiso 1 1 calc R . .
C31 C 0.7749(4) 0.0967(5) -0.0584(3) 0.040(2) Uani 1 1 d . . .
H31 H 0.7888 0.0754 -0.0858 0.048 Uiso 1 1 calc R . .
C32 C 0.8196(4) 0.0989(4) -0.0109(3) 0.034(2) Uani 1 1 d . . .
C33 C 0.7998(4) 0.1340(4) 0.0299(3) 0.032(2) Uani 1 1 d . . .
H33 H 0.8291 0.1371 0.0612 0.038 Uiso 1 1 calc R . .
C34 C 0.5726(4) 0.1958(6) -0.0594(4) 0.049(3) Uani 1 1 d . . .
C35 C 0.5412(5) 0.2581(7) -0.0741(4) 0.059(3) Uani 1 1 d . . .
H35 H 0.5587 0.2999 -0.0595 0.071 Uiso 1 1 calc R . .
C36 C 0.4822(6) 0.2577(9) -0.1115(4) 0.098(6) Uani 1 1 d . . .
H36 H 0.4622 0.3006 -0.1213 0.117 Uiso 1 1 calc R . .
C37 C 0.4529(5) 0.2010(11) -0.1339(4) 0.109(7) Uani 1 1 d D . .
C38 C 0.4864(6) 0.1370(10) -0.1172(5) 0.104(6) Uani 1 1 d . . .
H38 H 0.4678 0.0956 -0.1318 0.125 Uiso 1 1 calc R . .
C39 C 0.5455(5) 0.1327(7) -0.0803(5) 0.079(4) Uani 1 1 d . . .
H39 H 0.5656 0.0900 -0.0702 0.095 Uiso 1 1 calc R . .
C40 C 0.6918(4) 0.2999(5) 0.1774(3) 0.035(2) Uani 1 1 d . . .
C41 C 0.8863(4) 0.0652(4) -0.0050(3) 0.0291(19) Uani 1 1 d . . .
C42 C 0.3906(6) 0.2061(8) -0.1746(6) 0.110(5) Uiso 1 1 d D . .
C43 C 0.5000 0.3744(9) 0.2500 0.076(5) Uani 1 2 d S . .
H43 H 0.5000 0.4231 0.2500 0.091 Uiso 1 2 calc SR . .
C44 C 0.5600(5) 0.4813(5) 0.1573(3) 0.044(2) Uani 1 1 d . . .
H44 H 0.5645 0.4384 0.1419 0.052 Uiso 1 1 calc R . .
C46 C 0.5908(12) 0.4062(9) 0.8153(8) 0.150(8) Uani 1 1 d . . .
C47 C 0.6783(11) 0.3739(11) 0.7649(10) 0.164(10) Uani 1 1 d . . .
N1 N 0.6985(4) 0.8617(4) -0.0432(3) 0.043(2) Uani 1 1 d . . .
N2 N 0.6321(4) 0.1925(4) -0.0206(3) 0.043(2) Uani 1 1 d . . .
N4 N 0.6072(8) 0.3888(6) 0.7636(6) 0.114(5) Uani 1 1 d . . .
O1 O 0.5566(3) 0.6013(3) 0.0307(3) 0.0421(16) Uani 1 1 d . . .
O2 O 0.5312(3) 0.5802(3) -0.0529(2) 0.0383(15) Uani 1 1 d . . .
O3 O 0.7860(3) 0.8464(3) 0.1963(2) 0.0385(15) Uani 1 1 d . . .
O4 O 0.8437(3) 0.9394(4) 0.1823(2) 0.0508(18) Uani 1 1 d . . .
O5 O 0.7829(5) 1.0260(5) -0.2289(3) 0.087(3) Uani 1 1 d . . .
O6 O 0.6909(5) 1.0790(5) -0.2221(4) 0.100(4) Uani 1 1 d . . .
O7 O 0.6522(4) 0.3438(4) 0.1885(3) 0.062(2) Uani 1 1 d . . .
O8 O 0.7472(3) 0.2824(3) 0.2062(2) 0.0446(17) Uani 1 1 d . . .
O9 O 0.9223(3) 0.0636(3) 0.0388(2) 0.0384(15) Uani 1 1 d . . .
O10 O 0.9007(3) 0.0381(3) -0.0443(3) 0.0453(16) Uani 1 1 d . . .
O11 O 0.3698(6) 0.1468(6) -0.1845(5) 0.140(4) Uiso 1 1 d D . .
O12 O 0.3642(8) 0.2617(7) -0.1888(7) 0.194(7) Uiso 1 1 d D . .
O13 O 0.5549(4) 0.3478(4) 0.2500(4) 0.077(3) Uani 1 1 d . . .
O14 O 0.5782(4) 0.4852(3) 0.2055(2) 0.0540(19) Uani 1 1 d . . .
O15 O 0.5372(3) 0.5301(3) 0.1300(2) 0.0350(14) Uani 1 1 d . . .
O16 O 0.5000 0.2908(8) 0.7500 0.108(5) Uiso 1 2 d SD . .
C49 C 0.5000 0.0961(9) 0.7500 0.086(6) Uiso 1 2 d SD . .
N5 N 0.5256(12) 0.1623(8) 0.7705(9) 0.115(9) Uiso 0.50 1 d PD . .
C50 C 0.5000 0.2268(9) 0.7500 0.153(11) Uiso 1 2 d SD . .
C48 C 0.5838(12) 0.1943(14) 0.8021(10) 0.087(8) Uiso 0.50 1 d PD . .
N6 N 0.3961(18) 0.9661(17) 0.9359(12) 0.149(12) Uiso 0.50 1 d PD . .
C51 C 0.465(2) 0.939(4) 0.9494(19) 0.27(3) Uiso 0.50 1 d PD . .
C52 C 0.3697(18) 0.962(2) 0.8817(13) 0.138(13) Uiso 0.50 1 d PD . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O15 1.992(6) . ?
Zn1 O1 2.022(6) . ?
Zn1 O9 2.030(6) 3_455 ?
Zn1 O2 2.042(5) 5_665 ?
Zn1 O10 2.090(6) 7_655 ?
Zn1 Zn1 2.9624(17) 5_665 ?
Zn2 O7 1.968(6) . ?
Zn2 O14 2.041(6) . ?
Zn2 O13 2.045(7) . ?
Zn2 O4 2.065(6) 4_645 ?
Zn2 O5 2.161(9) 7_665 ?
Zn2 O3 2.344(6) 4_645 ?
Zn2 C20 2.547(9) 4_645 ?
Zn3 O11 1.966(13) 8_556 ?
Zn3 O8 1.968(6) . ?
Zn3 O6 1.976(8) 7_665 ?
Zn3 O3 1.993(6) 4_645 ?
Zn3 C42 2.576(11) 8_556 ?
C1 N1 1.382(11) . ?
C1 C6 1.398(11) . ?
C1 C2 1.402(12) . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.417(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(11) . ?
C4 C19 1.508(12) . ?
C5 C6 1.411(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(11) . ?
C7 C8 1.396(11) . ?
C7 C12 1.419(12) . ?
C8 C9 1.379(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(12) . ?
C9 C20 1.489(11) . ?
C10 C11 1.381(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(12) . ?
C11 H11 0.9300 . ?
C12 N1 1.383(10) . ?
C13 C18 1.357(13) . ?
C13 C14 1.379(14) . ?
C13 N1 1.426(10) . ?
C14 C15 1.360(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(14) . ?
C16 C21 1.505(14) . ?
C17 C18 1.358(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.253(10) . ?
C19 O1 1.261(10) . ?
C20 O4 1.253(10) . ?
C20 O3 1.292(10) . ?
C20 Zn2 2.547(9) 4_655 ?
C21 O5 1.221(15) . ?
C21 O6 1.240(15) . ?
C22 N2 1.380(10) . ?
C22 C23 1.388(12) . ?
C22 C27 1.406(10) . ?
C23 C24 1.382(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.418(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(12) . ?
C25 C40 1.493(12) . ?
C26 C27 1.389(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.457(12) . ?
C28 C33 1.392(11) . ?
C28 C29 1.397(11) . ?
C29 C30 1.392(12) . ?
C29 N2 1.397(11) . ?
C30 C31 1.395(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.413(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(11) . ?
C32 C41 1.478(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(14) . ?
C34 C39 1.397(15) . ?
C34 N2 1.434(10) . ?
C35 C36 1.404(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.32(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.43(2) . ?
C37 C42 1.502(9) . ?
C38 C39 1.400(15) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O7 1.237(10) . ?
C40 O8 1.278(10) . ?
C41 O10 1.258(10) . ?
C41 O9 1.259(10) . ?
C42 O12 1.218(9) . ?
C42 O11 1.220(9) . ?
C42 Zn3 2.576(11) 8_455 ?
C43 O13 1.225(10) . ?
C43 O13 1.225(10) 2_655 ?
C43 H43 0.9300 . ?
C44 O15 1.221(10) . ?
C44 O14 1.276(10) . ?
C44 H44 0.9300 . ?
C46 N4 1.52(2) . ?
C47 N4 1.46(2) . ?
O2 Zn1 2.042(5) 5_665 ?
O3 Zn3 1.993(6) 4_655 ?
O3 Zn2 2.344(6) 4_655 ?
O4 Zn2 2.065(6) 4_655 ?
O5 Zn2 2.161(9) 7_665 ?
O6 Zn3 1.976(8) 7_665 ?
O9 Zn1 2.030(6) 3_545 ?
O10 Zn1 2.090(6) 7_655 ?
O11 Zn3 1.966(13) 8_455 ?
O16 C50 1.224(10) . ?
C49 N5 1.437(10) . ?
C49 N5 1.437(10) 2_656 ?
N5 N5 1.36(4) 2_656 ?
N5 C50 1.407(10) . ?
N5 C48 1.448(10) . ?
C50 N5 1.407(10) 2_656 ?
N6 C52 1.450(10) . ?
N6 C51 1.459(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Zn1 O1 100.3(2) . . ?
O15 Zn1 O9 100.8(2) . 3_455 ?
O1 Zn1 O9 89.9(2) . 3_455 ?
O15 Zn1 O2 99.9(2) . 5_665 ?
O1 Zn1 O2 159.1(3) . 5_665 ?
O9 Zn1 O2 91.2(2) 3_455 5_665 ?
O15 Zn1 O10 99.3(2) . 7_655 ?
O1 Zn1 O10 85.9(3) . 7_655 ?
O9 Zn1 O10 159.9(3) 3_455 7_655 ?
O2 Zn1 O10 85.9(2) 5_665 7_655 ?
O15 Zn1 Zn1 174.96(17) . 5_665 ?
O1 Zn1 Zn1 81.31(19) . 5_665 ?
O9 Zn1 Zn1 83.95(17) 3_455 5_665 ?
O2 Zn1 Zn1 78.07(18) 5_665 5_665 ?
O10 Zn1 Zn1 75.96(19) 7_655 5_665 ?
O7 Zn2 O14 104.4(3) . . ?
O7 Zn2 O13 88.6(4) . . ?
O14 Zn2 O13 92.9(3) . . ?
O7 Zn2 O4 151.1(3) . 4_645 ?
O14 Zn2 O4 104.2(3) . 4_645 ?
O13 Zn2 O4 94.7(3) . 4_645 ?
O7 Zn2 O5 90.0(4) . 7_665 ?
O14 Zn2 O5 82.4(3) . 7_665 ?
O13 Zn2 O5 174.6(4) . 7_665 ?
O4 Zn2 O5 89.0(3) 4_645 7_665 ?
O7 Zn2 O3 91.6(2) . 4_645 ?
O14 Zn2 O3 162.0(2) . 4_645 ?
O13 Zn2 O3 95.9(3) . 4_645 ?
O4 Zn2 O3 59.5(2) 4_645 4_645 ?
O5 Zn2 O3 89.3(3) 7_665 4_645 ?
O7 Zn2 C20 121.9(3) . 4_645 ?
O14 Zn2 C20 133.1(3) . 4_645 ?
O13 Zn2 C20 95.6(3) . 4_645 ?
O4 Zn2 C20 29.2(3) 4_645 4_645 ?
O5 Zn2 C20 89.5(3) 7_665 4_645 ?
O3 Zn2 C20 30.3(2) 4_645 4_645 ?
O11 Zn3 O8 141.2(4) 8_556 . ?
O11 Zn3 O6 93.8(4) 8_556 7_665 ?
O8 Zn3 O6 95.8(4) . 7_665 ?
O11 Zn3 O3 103.8(4) 8_556 4_645 ?
O8 Zn3 O3 102.0(3) . 4_645 ?
O6 Zn3 O3 123.2(4) 7_665 4_645 ?
O11 Zn3 C42 27.2(2) 8_556 8_556 ?
O8 Zn3 C42 117.0(4) . 8_556 ?
O6 Zn3 C42 113.1(4) 7_665 8_556 ?
O3 Zn3 C42 105.5(4) 4_645 8_556 ?
N1 C1 C6 109.0(7) . . ?
N1 C1 C2 129.2(8) . . ?
C6 C1 C2 121.5(8) . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 C19 121.0(8) . . ?
C3 C4 C19 118.4(8) . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.3(7) . . ?
C1 C6 C7 107.8(7) . . ?
C5 C6 C7 133.9(8) . . ?
C8 C7 C12 118.2(7) . . ?
C8 C7 C6 136.0(8) . . ?
C12 C7 C6 105.8(7) . . ?
C9 C8 C7 120.1(8) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 C20 120.2(8) . . ?
C10 C9 C20 119.0(8) . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.0(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N1 C12 C11 129.4(8) . . ?
N1 C12 C7 109.2(7) . . ?
C11 C12 C7 121.4(8) . . ?
C18 C13 C14 119.4(8) . . ?
C18 C13 N1 121.4(9) . . ?
C14 C13 N1 119.2(8) . . ?
C15 C14 C13 120.0(10) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.8(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.3(9) . . ?
C17 C16 C21 123.4(10) . . ?
C15 C16 C21 118.3(10) . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C13 C18 C17 120.9(9) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O2 C19 O1 125.8(8) . . ?
O2 C19 C4 118.6(8) . . ?
O1 C19 C4 115.6(7) . . ?
O4 C20 O3 119.6(8) . . ?
O4 C20 C9 120.4(8) . . ?
O3 C20 C9 119.9(8) . . ?
O4 C20 Zn2 53.5(4) . 4_655 ?
O3 C20 Zn2 66.1(5) . 4_655 ?
C9 C20 Zn2 172.5(6) . 4_655 ?
O5 C21 O6 122.8(11) . . ?
O5 C21 C16 121.7(13) . . ?
O6 C21 C16 115.5(12) . . ?
N2 C22 C23 128.5(7) . . ?
N2 C22 C27 109.1(7) . . ?
C23 C22 C27 122.4(8) . . ?
C24 C23 C22 116.9(8) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C23 C24 C25 121.4(8) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 C40 121.9(7) . . ?
C24 C25 C40 117.4(8) . . ?
C25 C26 C27 119.2(7) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 119.5(7) . . ?
C26 C27 C28 134.0(7) . . ?
C22 C27 C28 106.4(7) . . ?
C33 C28 C29 120.1(8) . . ?
C33 C28 C27 133.0(8) . . ?
C29 C28 C27 106.9(7) . . ?
C30 C29 C28 122.1(8) . . ?
C30 C29 N2 129.2(8) . . ?
C28 C29 N2 108.7(7) . . ?
C29 C30 C31 117.5(8) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 H30 121.3 . . ?
C30 C31 C32 121.8(8) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 119.1(7) . . ?
C33 C32 C41 121.1(8) . . ?
C31 C32 C41 119.8(8) . . ?
C28 C33 C32 119.4(7) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C39 120.7(9) . . ?
C35 C34 N2 121.7(9) . . ?
C39 C34 N2 117.6(9) . . ?
C34 C35 C36 118.9(12) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 125.1(14) . . ?
C37 C36 H36 117.5 . . ?
C35 C36 H36 117.5 . . ?
C36 C37 C38 114.5(10) . . ?
C36 C37 C42 121.1(15) . . ?
C38 C37 C42 124.4(15) . . ?
C39 C38 C37 124.2(13) . . ?
C39 C38 H38 117.9 . . ?
C37 C38 H38 117.9 . . ?
C34 C39 C38 116.7(13) . . ?
C34 C39 H39 121.7 . . ?
C38 C39 H39 121.7 . . ?
O7 C40 O8 124.5(8) . . ?
O7 C40 C25 117.0(7) . . ?
O8 C40 C25 118.5(8) . . ?
O10 C41 O9 125.9(8) . . ?
O10 C41 C32 116.5(7) . . ?
O9 C41 C32 117.5(8) . . ?
O12 C42 O11 129.1(12) . . ?
O12 C42 C37 122.7(15) . . ?
O11 C42 C37 107.6(14) . . ?
O12 C42 Zn3 82.0(9) . 8_455 ?
O11 C42 Zn3 47.4(7) . 8_455 ?
C37 C42 Zn3 155.0(12) . 8_455 ?
O13 C43 O13 130.9(17) . 2_655 ?
O13 C43 H43 114.6 . . ?
O13 C43 H43 114.6 2_655 . ?
O15 C44 O14 124.3(9) . . ?
O15 C44 H44 117.9 . . ?
O14 C44 H44 117.9 . . ?
C1 N1 C12 108.3(7) . . ?
C1 N1 C13 126.0(7) . . ?
C12 N1 C13 125.6(7) . . ?
C22 N2 C29 108.9(7) . . ?
C22 N2 C34 124.4(7) . . ?
C29 N2 C34 126.6(7) . . ?
C47 N4 C46 114.1(17) . . ?
C19 O1 Zn1 125.6(6) . . ?
C19 O2 Zn1 129.0(6) . 5_665 ?
C20 O3 Zn3 132.9(6) . 4_655 ?
C20 O3 Zn2 83.6(5) . 4_655 ?
Zn3 O3 Zn2 96.5(2) 4_655 4_655 ?
C20 O4 Zn2 97.2(5) . 4_655 ?
C21 O5 Zn2 136.4(9) . 7_665 ?
C21 O6 Zn3 118.7(8) . 7_665 ?
C40 O7 Zn2 143.3(6) . . ?
C40 O8 Zn3 120.2(5) . . ?
C41 O9 Zn1 123.3(5) . 3_545 ?
C41 O10 Zn1 130.8(6) . 7_655 ?
C42 O11 Zn3 105.5(8) . 8_455 ?
C43 O13 Zn2 121.4(9) . . ?
C44 O14 Zn2 118.7(6) . . ?
C44 O15 Zn1 119.2(6) . . ?
N5 C49 N5 56.4(17) . 2_656 ?
N5 N5 C50 61.2(9) 2_656 . ?
N5 N5 C49 61.8(8) 2_656 . ?
C50 N5 C49 123.0(17) . . ?
N5 N5 C48 152(2) 2_656 . ?
C50 N5 C48 93.2(14) . . ?
C49 N5 C48 142.2(18) . . ?
O16 C50 N5 151.2(9) . 2_656 ?
O16 C50 N5 151.2(9) . . ?
N5 C50 N5 57.7(17) 2_656 . ?
C52 N6 C51 112.2(16) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.141
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 967970'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1_Squeeze

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.50 H21.50 N2 O15 Zn3'
_chemical_formula_weight         1008.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2644(6)
_cell_length_b                   19.1216(7)
_cell_length_c                   26.8248(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.184(3)
_cell_angle_gamma                90.00
_cell_volume                     10196.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4052
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18338
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8998
_reflns_number_gt                5266
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8998
_refine_ls_number_parameters     558
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51340(3) 0.51584(3) 1.05511(2) 0.02251(19) Uani 1 1 d . . .
Zn2 Zn 0.63647(4) 0.40727(4) 1.24286(3) 0.0385(2) Uani 1 1 d . . .
Zn3 Zn 0.78725(3) 0.34240(4) 1.26382(3) 0.0320(2) Uani 1 1 d . . .
C1 C 0.6581(3) 0.8031(3) 0.9569(2) 0.0372(16) Uani 1 1 d . . .
C2 C 0.6220(3) 0.7662(4) 0.9156(3) 0.0431(18) Uani 1 1 d . . .
H2 H 0.6205 0.7815 0.8825 0.052 Uiso 1 1 calc R . .
C3 C 0.5885(3) 0.7063(3) 0.9253(2) 0.0402(17) Uani 1 1 d . . .
H3 H 0.5647 0.6803 0.8984 0.048 Uiso 1 1 calc R . .
C4 C 0.5904(3) 0.6841(3) 0.9760(3) 0.0331(15) Uani 1 1 d . . .
C5 C 0.6249(3) 0.7218(3) 1.0165(2) 0.0349(16) Uani 1 1 d . . .
H5 H 0.6243 0.7078 1.0496 0.042 Uiso 1 1 calc R . .
C6 C 0.6609(3) 0.7815(3) 1.0072(2) 0.0342(15) Uani 1 1 d . . .
C7 C 0.7052(3) 0.8285(3) 1.0394(2) 0.0340(16) Uani 1 1 d . . .
C8 C 0.7299(3) 0.8338(3) 1.0915(2) 0.0317(15) Uani 1 1 d . . .
H8 H 0.7161 0.8021 1.1137 0.038 Uiso 1 1 calc R . .
C9 C 0.7753(3) 0.8864(3) 1.1102(2) 0.0327(15) Uani 1 1 d . . .
C10 C 0.7953(4) 0.9349(4) 1.0768(3) 0.0454(18) Uani 1 1 d . . .
H10 H 0.8252 0.9704 1.0897 0.055 Uiso 1 1 calc R . .
C11 C 0.7716(4) 0.9307(4) 1.0252(3) 0.0484(19) Uani 1 1 d . . .
H11 H 0.7844 0.9633 1.0032 0.058 Uiso 1 1 calc R . .
C12 C 0.7282(3) 0.8770(4) 1.0072(2) 0.0413(17) Uani 1 1 d . . .
C13 C 0.7052(3) 0.9023(3) 0.9135(2) 0.0368(16) Uani 1 1 d . . .
C14 C 0.7666(4) 0.9063(4) 0.8998(3) 0.064(2) Uani 1 1 d . . .
H14 H 0.8032 0.8816 0.9177 0.076 Uiso 1 1 calc R . .
C15 C 0.7734(4) 0.9475(4) 0.8590(3) 0.055(2) Uani 1 1 d . . .
H15 H 0.8152 0.9507 0.8498 0.066 Uiso 1 1 calc R . .
C16 C 0.7207(4) 0.9835(4) 0.8319(2) 0.0449(19) Uani 1 1 d . . .
C17 C 0.6589(4) 0.9782(4) 0.8461(3) 0.055(2) Uani 1 1 d . . .
H17 H 0.6224 1.0030 0.8282 0.065 Uiso 1 1 calc R . .
C18 C 0.6507(4) 0.9369(4) 0.8860(3) 0.055(2) Uani 1 1 d . . .
H18 H 0.6085 0.9322 0.8945 0.066 Uiso 1 1 calc R . .
C19 C 0.5565(3) 0.6165(3) 0.9852(3) 0.0330(15) Uani 1 1 d . . .
C20 C 0.8023(3) 0.8921(4) 1.1653(3) 0.0385(16) Uani 1 1 d . . .
C21 C 0.7338(5) 1.0332(5) 0.7899(3) 0.067(3) Uani 1 1 d . . .
C22 C 0.6377(3) 0.2213(4) 1.0275(2) 0.0383(17) Uani 1 1 d . . .
C23 C 0.5899(3) 0.2573(4) 1.0483(3) 0.051(2) Uani 1 1 d . . .
H23 H 0.5467 0.2649 1.0298 0.062 Uiso 1 1 calc R . .
C24 C 0.6087(3) 0.2810(4) 1.0970(3) 0.0439(18) Uani 1 1 d . . .
H24 H 0.5783 0.3067 1.1114 0.053 Uiso 1 1 calc R . .
C25 C 0.6737(3) 0.2672(3) 1.1261(2) 0.0352(16) Uani 1 1 d . . .
C26 C 0.7195(3) 0.2286(3) 1.1061(2) 0.0350(16) Uani 1 1 d . . .
H26 H 0.7616 0.2186 1.1255 0.042 Uiso 1 1 calc R . .
C27 C 0.7017(3) 0.2046(3) 1.0558(2) 0.0336(16) Uani 1 1 d . . .
C28 C 0.7360(3) 0.1643(3) 1.0230(2) 0.0334(15) Uani 1 1 d . . .
C29 C 0.6928(3) 0.1591(3) 0.9758(2) 0.0391(17) Uani 1 1 d . . .
C30 C 0.7109(3) 0.1257(4) 0.9344(3) 0.0448(18) Uani 1 1 d . . .
H30 H 0.6811 0.1223 0.9034 0.054 Uiso 1 1 calc R . .
C31 C 0.7752(3) 0.0975(3) 0.9412(3) 0.0394(17) Uani 1 1 d . . .
H31 H 0.7895 0.0770 0.9137 0.047 Uiso 1 1 calc R . .
C32 C 0.8199(3) 0.0993(3) 0.9894(2) 0.0323(15) Uani 1 1 d . . .
C33 C 0.7999(3) 0.1335(3) 1.0294(2) 0.0323(15) Uani 1 1 d . . .
H33 H 0.8291 0.1362 1.0608 0.039 Uiso 1 1 calc R . .
C34 C 0.5726(3) 0.1962(4) 0.9405(3) 0.050(2) Uani 1 1 d . . .
C35 C 0.5408(4) 0.2581(5) 0.9256(3) 0.061(2) Uani 1 1 d . . .
H35 H 0.5588 0.2996 0.9404 0.073 Uiso 1 1 calc R . .
C36 C 0.4826(4) 0.2604(6) 0.8891(3) 0.087(3) Uani 1 1 d . . .
H36 H 0.4633 0.3037 0.8800 0.105 Uiso 1 1 calc R . .
C37 C 0.4521(6) 0.2024(6) 0.8659(4) 0.096(3) Uiso 1 1 d D . .
C38 C 0.4847(5) 0.1377(7) 0.8829(4) 0.105(4) Uani 1 1 d . . .
H38 H 0.4646 0.0964 0.8692 0.126 Uiso 1 1 calc R . .
C39 C 0.5455(4) 0.1323(5) 0.9192(3) 0.078(3) Uani 1 1 d . . .
H39 H 0.5662 0.0895 0.9284 0.094 Uiso 1 1 calc R . .
C40 C 0.6920(3) 0.3000(3) 1.1777(2) 0.0382(16) Uani 1 1 d . . .
C41 C 0.8860(3) 0.0651(3) 0.9946(3) 0.0299(14) Uani 1 1 d . . .
C42 C 0.3869(5) 0.2019(6) 0.8244(4) 0.106(4) Uani 1 1 d D . .
C43 C 0.5000 0.3738(7) 1.2500 0.082(4) Uani 1 2 d S . .
H43 H 0.5000 0.4224 1.2500 0.098 Uiso 1 2 calc SR . .
C44 C 0.5600(3) 0.4812(4) 1.1578(3) 0.0448(18) Uani 1 1 d . . .
H44 H 0.5645 0.4383 1.1424 0.054 Uiso 1 1 calc R . .
N1 N 0.6983(3) 0.8613(3) 0.9566(2) 0.0444(15) Uani 1 1 d . . .
N2 N 0.6322(3) 0.1929(3) 0.9792(2) 0.0450(15) Uani 1 1 d . . .
O1 O 0.5565(2) 0.6015(2) 1.03089(18) 0.0424(12) Uani 1 1 d . . .
O2 O 0.5314(2) 0.5803(2) 0.94707(17) 0.0391(11) Uani 1 1 d . . .
O3 O 0.7860(2) 0.8468(2) 1.19613(16) 0.0384(11) Uani 1 1 d . . .
O4 O 0.8442(2) 0.9390(2) 1.18227(17) 0.0496(13) Uani 1 1 d . . .
O5 O 0.7828(4) 1.0267(3) 0.7712(2) 0.091(2) Uani 1 1 d . . .
O6 O 0.6903(3) 1.0798(4) 0.7776(3) 0.107(3) Uani 1 1 d . . .
O7 O 0.6521(2) 0.3437(3) 1.18852(18) 0.0617(16) Uani 1 1 d . . .
O8 O 0.7470(2) 0.2822(2) 1.20611(16) 0.0455(12) Uani 1 1 d . . .
O9 O 0.9221(2) 0.0641(2) 1.03852(17) 0.0394(11) Uani 1 1 d . . .
O10 O 0.9006(2) 0.0376(2) 0.95590(18) 0.0446(12) Uani 1 1 d . . .
O11 O 0.3692(5) 0.1432(5) 0.8157(4) 0.154(4) Uiso 1 1 d D . .
O12 O 0.3636(6) 0.2589(5) 0.8142(5) 0.192(5) Uiso 1 1 d D . .
O13 O 0.5551(3) 0.3475(3) 1.2506(3) 0.0779(19) Uani 1 1 d . . .
O14 O 0.5779(3) 0.4848(2) 1.20542(17) 0.0554(14) Uani 1 1 d . . .
O15 O 0.5368(2) 0.5305(2) 1.13003(16) 0.0351(11) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O15 1.993(4) . ?
Zn1 O1 2.022(4) . ?
Zn1 O9 2.038(4) 3_455 ?
Zn1 O2 2.046(4) 5_667 ?
Zn1 O10 2.090(4) 7_657 ?
Zn1 Zn1 2.9632(13) 5_667 ?
Zn2 O7 1.970(5) . ?
Zn2 O14 2.038(4) . ?
Zn2 O13 2.050(5) . ?
Zn2 O4 2.061(5) 4_647 ?
Zn2 O5 2.156(6) 7_667 ?
Zn2 O3 2.342(4) 4_647 ?
Zn2 C20 2.550(7) 4_647 ?
Zn3 O6 1.961(6) 7_667 ?
Zn3 O11 1.968(10) 8_556 ?
Zn3 O8 1.974(4) . ?
Zn3 O3 1.996(4) 4_647 ?
Zn3 C42 2.482(11) 8_556 ?
C1 N1 1.382(8) . ?
C1 C2 1.394(9) . ?
C1 C6 1.403(8) . ?
C2 C3 1.380(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(8) . ?
C4 C19 1.505(8) . ?
C5 C6 1.403(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(8) . ?
C7 C8 1.393(8) . ?
C7 C12 1.407(9) . ?
C8 C9 1.389(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(9) . ?
C9 C20 1.477(8) . ?
C10 C11 1.377(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(9) . ?
C11 H11 0.9300 . ?
C12 N1 1.407(8) . ?
C13 C14 1.366(10) . ?
C13 C18 1.374(9) . ?
C13 N1 1.425(8) . ?
C14 C15 1.376(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(10) . ?
C16 C21 1.537(10) . ?
C17 C18 1.366(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.257(7) . ?
C19 O1 1.259(8) . ?
C20 O4 1.257(7) . ?
C20 O3 1.284(7) . ?
C20 Zn2 2.550(7) 4_657 ?
C21 O5 1.203(11) . ?
C21 O6 1.253(11) . ?
C22 C23 1.391(9) . ?
C22 N2 1.391(8) . ?
C22 C27 1.406(8) . ?
C23 C24 1.364(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.419(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(8) . ?
C25 C40 1.499(9) . ?
C26 C27 1.405(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.443(8) . ?
C28 C29 1.397(8) . ?
C28 C33 1.404(8) . ?
C29 C30 1.391(9) . ?
C29 N2 1.406(8) . ?
C30 C31 1.390(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.428(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(8) . ?
C32 C41 1.473(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(10) . ?
C34 C39 1.413(10) . ?
C34 N2 1.431(8) . ?
C35 C36 1.378(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.360(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.436(14) . ?
C37 C42 1.554(9) . ?
C38 C39 1.418(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O7 1.235(7) . ?
C40 O8 1.269(7) . ?
C41 O10 1.250(7) . ?
C41 O9 1.261(7) . ?
C42 O11 1.186(8) . ?
C42 O12 1.200(8) . ?
C42 Zn3 2.482(11) 8_455 ?
C43 O13 1.221(7) 2_657 ?
C43 O13 1.221(7) . ?
C43 H43 0.9300 . ?
C44 O15 1.236(7) . ?
C44 O14 1.261(7) . ?
C44 H44 0.9300 . ?
O2 Zn1 2.046(4) 5_667 ?
O3 Zn3 1.996(4) 4_657 ?
O3 Zn2 2.342(4) 4_657 ?
O4 Zn2 2.061(5) 4_657 ?
O5 Zn2 2.156(6) 7_667 ?
O6 Zn3 1.961(6) 7_667 ?
O9 Zn1 2.038(4) 3_545 ?
O10 Zn1 2.090(4) 7_657 ?
O11 Zn3 1.968(10) 8_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Zn1 O1 100.20(18) . . ?
O15 Zn1 O9 100.67(18) . 3_455 ?
O1 Zn1 O9 89.60(18) . 3_455 ?
O15 Zn1 O2 99.94(18) . 5_667 ?
O1 Zn1 O2 159.33(19) . 5_667 ?
O9 Zn1 O2 91.26(17) 3_455 5_667 ?
O15 Zn1 O10 99.73(18) . 7_657 ?
O1 Zn1 O10 85.83(18) . 7_657 ?
O9 Zn1 O10 159.57(18) 3_455 7_657 ?
O2 Zn1 O10 86.20(18) 5_667 7_657 ?
O15 Zn1 Zn1 175.20(13) . 5_667 ?
O1 Zn1 Zn1 81.49(14) . 5_667 ?
O9 Zn1 Zn1 83.79(13) 3_455 5_667 ?
O2 Zn1 Zn1 78.07(13) 5_667 5_667 ?
O10 Zn1 Zn1 75.85(13) 7_657 5_667 ?
O7 Zn2 O14 104.3(2) . . ?
O7 Zn2 O13 88.8(2) . . ?
O14 Zn2 O13 93.0(2) . . ?
O7 Zn2 O4 151.02(19) . 4_647 ?
O14 Zn2 O4 104.39(19) . 4_647 ?
O13 Zn2 O4 94.0(2) . 4_647 ?
O7 Zn2 O5 89.8(3) . 7_667 ?
O14 Zn2 O5 82.9(3) . 7_667 ?
O13 Zn2 O5 175.2(3) . 7_667 ?
O4 Zn2 O5 89.4(2) 4_647 7_667 ?
O7 Zn2 O3 91.72(17) . 4_647 ?
O14 Zn2 O3 162.01(18) . 4_647 ?
O13 Zn2 O3 95.6(2) . 4_647 ?
O4 Zn2 O3 59.30(16) 4_647 4_647 ?
O5 Zn2 O3 89.0(2) 7_667 4_647 ?
O7 Zn2 C20 121.8(2) . 4_647 ?
O14 Zn2 C20 133.3(2) . 4_647 ?
O13 Zn2 C20 95.1(2) . 4_647 ?
O4 Zn2 C20 29.26(18) 4_647 4_647 ?
O5 Zn2 C20 89.5(2) 7_667 4_647 ?
O3 Zn2 C20 30.04(17) 4_647 4_647 ?
O6 Zn3 O11 92.2(4) 7_667 8_556 ?
O6 Zn3 O8 96.0(3) 7_667 . ?
O11 Zn3 O8 143.1(3) 8_556 . ?
O6 Zn3 O3 123.4(3) 7_667 4_647 ?
O11 Zn3 O3 103.1(3) 8_556 4_647 ?
O8 Zn3 O3 102.08(19) . 4_647 ?
O6 Zn3 C42 112.4(3) 7_667 8_556 ?
O11 Zn3 C42 28.0(2) 8_556 8_556 ?
O8 Zn3 C42 118.3(3) . 8_556 ?
O3 Zn3 C42 105.0(2) 4_647 8_556 ?
N1 C1 C2 128.6(6) . . ?
N1 C1 C6 109.1(5) . . ?
C2 C1 C6 122.2(6) . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 C19 119.9(6) . . ?
C3 C4 C19 119.0(6) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 C7 133.6(6) . . ?
C1 C6 C7 107.4(5) . . ?
C8 C7 C12 118.1(6) . . ?
C8 C7 C6 135.3(6) . . ?
C12 C7 C6 106.6(6) . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 C20 120.5(6) . . ?
C10 C9 C20 119.5(6) . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C11 C12 N1 128.6(6) . . ?
C11 C12 C7 122.7(6) . . ?
N1 C12 C7 108.7(6) . . ?
C14 C13 C18 120.5(6) . . ?
C14 C13 N1 119.2(6) . . ?
C18 C13 N1 120.3(6) . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 121.9(7) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.4(6) . . ?
C15 C16 C21 118.5(7) . . ?
C17 C16 C21 122.8(7) . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 119.4(7) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
O2 C19 O1 126.1(6) . . ?
O2 C19 C4 117.7(6) . . ?
O1 C19 C4 116.1(6) . . ?
O4 C20 O3 119.2(6) . . ?
O4 C20 C9 120.5(6) . . ?
O3 C20 C9 120.1(6) . . ?
O4 C20 Zn2 53.3(3) . 4_657 ?
O3 C20 Zn2 66.0(3) . 4_657 ?
C9 C20 Zn2 172.3(5) . 4_657 ?
O5 C21 O6 124.0(8) . . ?
O5 C21 C16 121.1(10) . . ?
O6 C21 C16 114.9(9) . . ?
C23 C22 N2 129.1(5) . . ?
C23 C22 C27 122.5(6) . . ?
N2 C22 C27 108.3(5) . . ?
C24 C23 C22 117.4(6) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C25 121.5(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 C40 121.4(6) . . ?
C24 C25 C40 117.9(6) . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C22 118.8(5) . . ?
C26 C27 C28 134.0(5) . . ?
C22 C27 C28 107.2(5) . . ?
C29 C28 C33 118.8(6) . . ?
C29 C28 C27 107.4(5) . . ?
C33 C28 C27 133.7(6) . . ?
C30 C29 C28 122.8(6) . . ?
C30 C29 N2 129.1(6) . . ?
C28 C29 N2 108.1(5) . . ?
C31 C30 C29 117.4(6) . . ?
C31 C30 H30 121.3 . . ?
C29 C30 H30 121.3 . . ?
C30 C31 C32 121.5(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 C41 122.2(6) . . ?
C31 C32 C41 118.7(6) . . ?
C32 C33 C28 120.3(6) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 C39 120.3(7) . . ?
C35 C34 N2 122.2(7) . . ?
C39 C34 N2 117.5(7) . . ?
C34 C35 C36 121.6(8) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 123.3(10) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C36 C37 C38 114.6(10) . . ?
C36 C37 C42 125.6(10) . . ?
C38 C37 C42 119.9(10) . . ?
C39 C38 C37 124.5(10) . . ?
C39 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
C34 C39 C38 115.6(9) . . ?
C34 C39 H39 122.2 . . ?
C38 C39 H39 122.2 . . ?
O7 C40 O8 125.4(6) . . ?
O7 C40 C25 116.4(6) . . ?
O8 C40 C25 118.3(6) . . ?
O10 C41 O9 125.6(6) . . ?
O10 C41 C32 117.7(6) . . ?
O9 C41 C32 116.6(6) . . ?
O11 C42 O12 136.4(12) . . ?
O11 C42 C37 109.2(10) . . ?
O12 C42 C37 113.6(11) . . ?
O11 C42 Zn3 51.2(6) . 8_455 ?
O12 C42 Zn3 85.8(8) . 8_455 ?
C37 C42 Zn3 160.4(8) . 8_455 ?
O13 C43 O13 131.4(12) 2_657 . ?
O13 C43 H43 114.3 2_657 . ?
O13 C43 H43 114.3 . . ?
O15 C44 O14 124.7(7) . . ?
O15 C44 H44 117.7 . . ?
O14 C44 H44 117.7 . . ?
C1 N1 C12 108.1(5) . . ?
C1 N1 C13 126.7(5) . . ?
C12 N1 C13 125.0(5) . . ?
C22 N2 C29 109.0(5) . . ?
C22 N2 C34 124.2(5) . . ?
C29 N2 C34 126.7(5) . . ?
C19 O1 Zn1 125.4(4) . . ?
C19 O2 Zn1 128.7(4) . 5_667 ?
C20 O3 Zn3 133.2(4) . 4_657 ?
C20 O3 Zn2 84.0(4) . 4_657 ?
Zn3 O3 Zn2 96.47(17) 4_657 4_657 ?
C20 O4 Zn2 97.5(4) . 4_657 ?
C21 O5 Zn2 136.7(7) . 7_667 ?
C21 O6 Zn3 117.4(6) . 7_667 ?
C40 O7 Zn2 142.9(4) . . ?
C40 O8 Zn3 119.7(4) . . ?
C41 O9 Zn1 123.3(4) . 3_545 ?
C41 O10 Zn1 131.4(4) . 7_657 ?
C42 O11 Zn3 100.8(8) . 8_455 ?
C43 O13 Zn2 121.4(6) . . ?
C44 O14 Zn2 119.0(5) . . ?
C44 O15 Zn1 119.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.875
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.106

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.426 -0.095 -0.018 3386 655 ' '
_platon_squeeze_details          ?

_database_code_depnum_ccdc_archive 'CCDC 967971'
